Crystallography Open Database

Information card for entry 1517962

Preview

Coordinates	1517962.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H34 N6 O6 Pd2
Calculated formula	C44 H34 N6 O6 Pd2
SMILES	[Pd]12([O]=C(C)O[Pd]3([O]=C(O1)C)[N]1=C(N(Nc4ccccc4)C(=O)c4c1cccc4)c1c3cccc1)[N]1=C(N(Nc3ccccc3)C(=O)c3c1cccc3)c1c2cccc1
Title of publication	Pd-Catalyzed Intramolecular Aerobic Oxidative C-H Amination of 2-Aryl-3-(arylamino)quinazolinones: Synthesis of Fluorescent Indazolo[3,2-b]quinazolinones.
Authors of publication	Yang, Weiguang; Chen, Jiuxi; Huang, Xiaobo; Ding, Jinchang; Liu, Miaochang; Wu, Huayue
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	20
Pages of publication	5418 - 5421
a	15.4148 ± 0.0017 Å
b	18.67 ± 0.002 Å
c	15.0377 ± 0.0017 Å
α	90°
β	120.833 ± 0.002°
γ	90°
Cell volume	3716.1 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0312
Residual factor for significantly intense reflections	0.0276
Weighted residual factors for significantly intense reflections	0.074
Weighted residual factors for all reflections included in the refinement	0.0767
Goodness-of-fit parameter for all reflections included in the refinement	1.082
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1517962.cif
127245	2014-11-12	cif/ Updating files of 1517962 Original log message: Adding full bibliography for 1517962.cif.	1517962.cif
125115	2014-10-08	cif/ Adding structures of 1517962 via cif-deposit CGI script.	1517962.cif